tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

C20H20BrF2N3O2 — CID 76619670

IUPACtert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C20H20BrF2N3O2/c1-19(2,3)28-18(27)26-10-20(22,23)9-15(26)17-24-14-7-4-11-8-12(21)5-6-13(11)16(14)25-17/h4-8,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyJXBYOLSGPAJPNV-UHFFFAOYSA-N
MW452.30 g/mol
LogP5.80
Rot. Bonds1

About tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 76619670) has the molecular formula C20H20BrF2N3O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID76619670
Molecular FormulaC20H20BrF2N3O2
Molecular Weight452.30 g/mol
Exact Mass451.07
IUPAC Nametert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1
InChIInChI=1S/C20H20BrF2N3O2/c1-19(2,3)28-18(27)26-10-20(22,23)9-15(26)17-24-14-7-4-11-8-12(21)5-6-13(11)16(14)25-17/h4-8,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyJXBYOLSGPAJPNV-UHFFFAOYSA-N
XLogP5.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US9732075, Example 5.262
CID 118127439
(2S,3aS,7aS)-tert-butyl 2-(6-bromo-1H-benzo[d]imidazol-2-yl)octahydro-1H-indole-1-carboxylate
CID 71059430
tert-butyl (2S)-4,4-difluoro-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 53340441
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57816411
tert-butyl (2S)-2-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 57816430
tert-butyl (2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 57816654
[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid
CID 58427171
tert-butyl 4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427177
tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 58427181
[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid
CID 58427221
(S)-tert-butyl 2-(5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 58545571
1-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydroindol-1-yl]ethanone
CID 58720118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 76619670) is tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3cc(Br)ccc32)[nH]1.
What is the InChIKey of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is JXBYOLSGPAJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N3O2/c1-19(2,3)28-18(27)26-10-20(22,23)9-15(26)17-24-14-7-4-11-8-12(21)5-6-13(11)16(14)25-17/h4-8,15H,9-10H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 452.30 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 76619670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).